quantum-espresso/doc-def/INPUT_CPPP.def

input_description -distribution {Quantum Espresso} -package CP -program cppp.x {

    toc {} 

    intro {
=============================================================================
                            CP Post-Processing code (cppp.x)
=============================================================================

The cppp.x code is an utility that can be used to extract data from the CP 
restart and CP trajectory files.

INPUT:
=====

the program read the input parameters from the standard input or from
any other file specified through the usual "-input" command line flag.
The input parameters, in the input file, should be specified in the inputpp 
namelist follow:

&INPUTPP
  ...
  cppp_input_parameter
  ...
/
    }

    namelist INPUTPP {

	var prefix  -type         CHARACTER { 
	    default { 'cp' } 
	    info {
		basename prepended to cp.x output filenames: cp.evp, cp.pos ....
	    }
	}

	var fileout  -type        CHARACTER { 
	    default { 'out' } 
	    info {
		basename of the cppp.x output files
	    }
	}

	var output  -type         CHARACTER { 
	    default { 'xsf' } 
	    info {
		a string describing the output format to be performed,
		allowed values: 'xsf', 'grd'
		
		    xsf     xcrysden format
		    grd     GRD gaussian 3D grid format
	    }
	}

	var outdir  -type         CHARACTER { 
	    default { './' } 
	    info {
		directory containing the CP trajectory files (.evp .pos .cel ...)
		and restart files ( .save ) to be processed
	    }
	}

	var lcharge  -type        LOGICAL { 
	    default { .false. } 
	    info {
		This logical flag control the processing of charge density.

		   .TRUE.  generate output file containing charge density.
                           The file format is controlled by the "output" parameter

		   .FALSE. do not generate charge density file
	    }
	}

	var lforces  -type        LOGICAL { 
	    default { .false. } 
	    info {
               This logical flag control the processing of forces.

		   .TRUE.  extract forces from trajectory files and write
                           them to xcrysden file 

		   .FALSE. do not proces forces
	    }
	}
	 
	var ldynamics  -type      LOGICAL { 
	    default { .false. } 
	    info {
		This logical flag control the processing of atoms trajeactory.

		    .TRUE.  process CP trajectory files and generata a trajectory
		            file for xcrysden (.axsf)

		    .FALSE. do not proces trajectory
	    }
	}

	var lpdb  -type           LOGICAL { 
	    default { .false. } 
	    info {
		This logical flag control the generation of a pdb file.

		    .TRUE.  generate a pdb file containing positon and cell of
		            the simulated system

		    .FALSE. do not generate pdb file
	    }
	}

	var lrotation  -type      LOGICAL { 
	    default { .false. } 
	    info {
		This logical flag control the rotation of the cell 
		
		    .TRUE.  rotate the system cell in space in order to have
		            the a lattice parameter laying on the x axis, 
                            the b lattice parameter laying on the xy plane

		    .FALSE. do not rotate cell
	    }
	}

	vargroup -type INTEGER {
	    var ns1
	    var ns2
	    var ns3  
	    default { 0 } 
	    info {
		Dimensions of the charge density 3D grid. 
		
		If ns1, ns2, ns3 are 0 or not specified, the dimensions
		of the grid in the CP run are assumed; otherwise chargedensity
		is re-sampled on the GRID specified with ns1,ns2,ns3 
	    }
	}
	
	vargroup -type INTEGER { 
	    var np1 
	    var np2 
	    var np3  
	    default { 1 } 
	    info {
		Number of replicas of atomic positions along cell parameters. 
		
		If ns1, ns2, ns3 are 1 or not specified, cppp.x do not 
		replicate atomi positions in space.
		
		If ns1 ns2 ns3 are > 1 cppp.x replicate the positions along
		a ns1 times, along b ns2 times and along c ns3 times.
		the atomic positions used in the simunation.
	    }
	}
	
	var nframes  -type        INTEGER { 
	    default { 1 } 
	    info {
		number of MD step to be read to buind the trajectory
	    }
	}
	
	var ndr  -type            INTEGER { 
	    default { 51 } 
	    info {
		CP restart file number to post process
	    }
	}
	
	dimension atomic_number -start 1 -end ntyp -type  INTEGER { 
	    default { 1 } 
	    info { 
		Specify the atomic number of the species in CP trajectory and
		restart file.
		
		atomic_number(1)  specify the atomic number of the first specie
		atomic_number(2)  specify the atomic number of the second specie
		....
	    }
	}
	
	var charge_density  -type CHARACTER { 
	    default { 'full' } 
	    info {
		specify the component of the charge density to plot,
		allowed values: 
		
		'full'   print the full electronic charge
		'spin'   print the spin polarization (for LSD calculations)
	    }
	}
	
	var state  -type          CHARACTER { 
	    default { ' ' } 
	    info {
		specify the Kohn-Sham state to plot, example: 'KS_1'
	    }
	}
	
	var lbinary  -type        LOGICAL { 
	    default { .TRUE. } 
	    info {
		specify the file format of the wave function files
		to be read and plotted
	    }
	}	
    }
}